Peter F. Stadler

The comparison of multiple (labeled) graphs with unrelated vertex sets is an important task in diverse areas of applications. Conceptually, it is often closely related to multiple sequence alignments since one aims to determine a correspondence, or more precisely, a multipartite matching between the vertex sets. There, the goal is to match vertices that are similar in terms of labels and local neighborhoods. Alignments of sequences and ordered forests, however, have a second aspect that does not seem to be considered for graph comparison, namely the idea that an alignment is a superobject from which the constituent input objects can be recovered faithfully as well-defined projections. Progressive alignment algorithms are based on the idea of computing multiple alignments as a pairwise alignment of the alignments of two disjoint subsets of the input objects. Our formal framework guarantees that alignments have compositional properties that make alignments of alignments well-defined. The various similarity-based graph matching constructions do not share this property and solve substantially different optimization problems. We demonstrate that optimal multiple graph alignments can be approximated well by means of progressive alignment schemes. The solution of the pairwise alignment problem is reduced formally to computing maximal common induced subgraphs. Similar to the ambiguities arising from consecutive indels, pairwise alignments of graph alignments require the consideration of ambiguous edges that may appear between alignment columns with complementary gap patterns. We report a simple reference implementation in Python/NetworkX intended to serve as starting point for further developments. The computational feasibility of our approach is demonstrated on test sets of small graphs that mimimc in particular applications to molecular graphs.